CID 157296

79277-18-2

Structural Information

Molecular Formula
C7H5NO5S2
SMILES
COC(=O)C1=C(C=CS1)S(=O)(=O)N=C=O
InChI
InChI=1S/C7H5NO5S2/c1-13-7(10)6-5(2-3-14-6)15(11,12)8-4-9/h2-3H,1H3
InChIKey
VJQINSVXSJNRLA-UHFFFAOYSA-N
Compound name
methyl 3-isocyanatosulfonylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

78
Patents

246.9609 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.96818 151.8
[M+Na]+ 269.95012 161.2
[M-H]- 245.95362 157.2
[M+NH4]+ 264.99472 171.5
[M+K]+ 285.92406 158.5
[M+H-H2O]+ 229.95816 146.2
[M+HCOO]- 291.95910 168.3
[M+CH3COO]- 305.97475 188.3
[M+Na-2H]- 267.93557 153.7
[M]+ 246.96035 158.3
[M]- 246.96145 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe